1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea

C27H38N6O — CID 10367104

IUPAC1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C27H38N6O/c1-5-6-10-17-29-27(34)31-26-23(15-11-16-24(26)32(3)4)28-18-12-19-33-20-30-25(21(33)2)22-13-8-7-9-14-22/h7-9,11,13-16,20,28H,5-6,10,12,17-19H2,1-4H3,(H2,29,31,34)
InChIKeyNMLREFBZXBPANR-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.74
Rot. Bonds12

About 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea

1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea (PubChem CID 10367104) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea
PubChem CID10367104
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C27H38N6O/c1-5-6-10-17-29-27(34)31-26-23(15-11-16-24(26)32(3)4)28-18-12-19-33-20-30-25(21(33)2)22-13-8-7-9-14-22/h7-9,11,13-16,20,28H,5-6,10,12,17-19H2,1-4H3,(H2,29,31,34)
InChIKeyNMLREFBZXBPANR-UHFFFAOYSA-N
XLogP5.74
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-methylphenyl)imidazolidin-2-one
CID 10492280
1,3-Diethyl-5-(5-m-tolyl-3H-imidazol-4-yl)-1,3-dihydro-benzoimidazol-2-one
CID 22063936
1,3-diethyl-5-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581385
1,3-diethyl-5-(4-phenyl-1H-imidazol-5-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581397
1,3-dimethyl-5-(4-phenyl-1H-imidazol-5-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581428
1,3-diethyl-5-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647078
2-(3-Fluorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}ethanamine
CID 118656528
3-(3-Fluorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}propan-1-Amine
CID 118656529
(3-phenyl-4H-imidazo[1,5-a]quinoxalin-5-yl)-pyrrolidin-1-ylmethanone
CID 10665138
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
endo-N-((S)-3-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)acetamide
CID 53325983
2-benzyl-N,N-diethylbenzimidazole-1-carboxamide
CID 735650

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea (CID 10367104) is 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea?
The InChIKey is NMLREFBZXBPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-5-6-10-17-29-27(34)31-26-23(15-11-16-24(26)32(3)4)28-18-12-19-33-20-30-25(21(33)2)22-13-8-7-9-14-22/h7-9,11,13-16,20,28H,5-6,10,12,17-19H2,1-4H3,(H2,29,31,34).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea has a molecular weight of 462.64 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea is sourced from PubChem (CID 10367104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).